ID: ALA265763
Chembl Id: CHEMBL265763
PubChem CID: 44337525
Max Phase: Preclinical
Molecular Formula: C31H31N3O6
Molecular Weight: 541.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(OCc3ccccc3)cc2c1)[C@H](O)C(=O)NO
Standard InChI: InChI=1S/C31H31N3O6/c32-29(36)27(17-20-7-3-1-4-8-20)33-30(37)26(28(35)31(38)34-39)16-22-11-12-23-13-14-25(18-24(23)15-22)40-19-21-9-5-2-6-10-21/h1-15,18,26-28,35,39H,16-17,19H2,(H2,32,36)(H,33,37)(H,34,38)/t26-,27+,28+/m1/s1
Standard InChI Key: GNWXHESPUNJCNK-PKTNWEFCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 541.60 | Molecular Weight (Monoisotopic): 541.2213 | AlogP: 2.66 | #Rotatable Bonds: 12 |
| Polar Surface Area: 150.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.61 | CX Basic pKa: ┄ | CX LogP: 3.07 | CX LogD: 3.04 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: -0.01 |
| 1. Bailey S, Bolognese B, Faller A, Louis-Flamberg P, MacPherson DT, Mayer RJ, Marshall LA, Milner PH, Mistry J, Smith DG, Ward JG.. (1999) Selective inhibition of low affinity IgE receptor (CD23) processing: P1' bicyclomethyl substituents., 9 (21): [PMID:10560745] [10.1016/s0960-894x(99)00552-1] |
Source(1):
